N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide

C30H40N4O3S — CID 46232689

IUPACN-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C30H40N4O3S/c1-37-28-15-6-5-14-27(28)33-22-20-32(21-23-33)18-9-19-34(24-25-10-3-2-4-11-25)38(35,36)29-16-7-12-26-13-8-17-31-30(26)29/h5-8,12-17,25H,2-4,9-11,18-24H2,1H3
InChIKeyAGDOTHDBWYNHAX-UHFFFAOYSA-N
MW536.74 g/mol
LogP5.03
Rot. Bonds10

About N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide

N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide (PubChem CID 46232689) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
PubChem CID46232689
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC NameN-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C30H40N4O3S/c1-37-28-15-6-5-14-27(28)33-22-20-32(21-23-33)18-9-19-34(24-25-10-3-2-4-11-25)38(35,36)29-16-7-12-26-13-8-17-31-30(26)29/h5-8,12-17,25H,2-4,9-11,18-24H2,1H3
InChIKeyAGDOTHDBWYNHAX-UHFFFAOYSA-N
XLogP5.03
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide (CID 46232689) is N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide is COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The InChIKey is AGDOTHDBWYNHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-37-28-15-6-5-14-27(28)33-22-20-32(21-23-33)18-9-19-34(24-25-10-3-2-4-11-25)38(35,36)29-16-7-12-26-13-8-17-31-30(26)29/h5-8,12-17,25H,2-4,9-11,18-24H2,1H3.
What are the key properties of N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide has a molecular weight of 536.74 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide is sourced from PubChem (CID 46232689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).